2-(4-aminoquinazolin-2-yl)acetonitrile

• ChemBase ID: 256225
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1c(c2c(nc1CC#N)cccc2)N
• Canonical SMILES: N#CCc1nc2ccccc2c(n1)N
• InChI: InChI=1S/C10H8N4/c11-6-5-9-13-8-4-2-1-3-7(8)10(12)14-9/h1-4H,5H2,(H2,12,13,14)
• InChIKey: KEPKITZVQRXULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminoquinazolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-aminoquinazolin-2-yl)acetonitrile
• Synonyms: (4-aminoquinazolin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD10686810
• PubChem SID: 164312135
• PubChem CID: 11694014

CALCULATED PROPERTIES

• Acid pKa: 11.231529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5895152
• LogD (pH = 7.4): 1.6048111
• Log P: 1.6050775
• Molar Refractivity: 53.7622 cm^3
• Polarizability: 20.713785 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%